6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol

C90H140O27 — CID 163052740

About 6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol

6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol (PubChem CID 163052740) has the molecular formula C90H140O27 and a molecular weight of 1654.08 g/mol. Its IUPAC name is 6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol.

Molecular Properties

• Compound Name: 6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol
• PubChem CID: 163052740
• Molecular Formula: C90H140O27
• Molecular Weight: 1654.08 g/mol
• Exact Mass: 1652.96
• IUPAC Name: 6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol
• SMILES: C=CCC(C)C(C)CC(O)C(O)C1CCC2(C)OC3(C)CC4(C)OC5C=CCC6OC7CC8OC9CC%10(C)OC(C)(C%11CCC%12OC%13(C)CC%14OC%15(C)CC%16OC%17(C)CC(O)C(C%18OC%19C(CC%18O)OCC(O)C%19O)OC%17C(O)C%16(C)OC%15CCC%14(C)OC%13CC%12O%11)C(O)CC%10OC9(C)CCC8(C)OC7(C)CC6OC5CC4OC3CC2O1
• InChI: InChI=1S/C90H140O27/c1-17-19-44(2)45(3)30-46(91)71(96)53-24-26-80(6)62(102-53)35-65-88(14,116-80)43-87(13)61(104-65)32-54-51(109-87)21-18-20-50-57(100-54)38-84(10)64(101-50)36-63-81(7,115-84)29-28-79(5)68(105-63)39-85(11)67(111-79)34-58(95)89(15,117-85)60-23-22-52-55(103-60)33-66-83(9,108-52)40-69-78(4,110-66)27-25-59-82(8,112-69)41-70-90(16,114-59)76(98)77-86(12,113-70)37-48(93)74(107-77)73-47(92)31-56-75(106-73)72(97)49(94)42-99-56/h17-18,21,44-77,91-98H,1,19-20,22-43H2,2-16H3
• InChIKey: TWXZWVVUCVTNNJ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 337.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 9
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1654.08
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol?

The IUPAC name of 6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol (CID 163052740) is 6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol.

What is the SMILES notation for 6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol?

The canonical SMILES for 6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol is C=CCC(C)C(C)CC(O)C(O)C1CCC2(C)OC3(C)CC4(C)OC5C=CCC6OC7CC8OC9CC%10(C)OC(C)(C%11CCC%12OC%13(C)CC%14OC%15(C)CC%16OC%17(C)CC(O)C(C%18OC%19C(CC%18O)OCC(O)C%19O)OC%17C(O)C%16(C)OC%15CCC%14(C)OC%13CC%12O%11)C(O)CC%10OC9(C)CCC8(C)OC7(C)CC6OC5CC4OC3CC2O1.

What is the InChIKey of 6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol?

The InChIKey is TWXZWVVUCVTNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H140O27/c1-17-19-44(2)45(3)30-46(91)71(96)53-24-26-80(6)62(102-53)35-65-88(14,116-80)43-87(13)61(104-65)32-54-51(109-87)21-18-20-50-57(100-54)38-84(10)64(101-50)36-63-81(7,115-84)29-28-79(5)68(105-63)39-85(11)67(111-79)34-58(95)89(15,117-85)60-23-22-52-55(103-60)33-66-83(9,108-52)40-69-78(4,110-66)27-25-59-82(8,112-69)41-70-90(16,114-59)76(98)77-86(12,113-70)37-48(93)74(107-77)73-47(92)31-56-75(106-73)72(97)49(94)42-99-56/h17-18,21,44-77,91-98H,1,19-20,22-43H2,2-16H3.

What are the key properties of 6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol?

6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol has a molecular weight of 1654.08 g/mol, XLogP of 7.14, 9 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[25-[11-(1,2-dihydroxy-4,5-dimethyloct-7-enyl)-35-hydroxy-14,16,18,32,34,39,42,44-octamethyl-2,6,10,15,19,25,29,33,38,43-decaoxadecacyclo[22.21.0.03,20.05,18.07,16.09,14.026,44.028,42.030,39.032,37]pentatetracont-21-en-34-yl]-9,13-dihydroxy-3,7,14,19,30-pentamethyl-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.12.0.03,16.05,14.07,12.021,30.023,28]hentriacontan-10-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3,4,7-triol is sourced from PubChem (CID 163052740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).